forked from lijiext/lammps
Change indexing of all MEAM element arrays
- arrays in MEAM class - eltind setting - remove fmap translation
This commit is contained in:
Sebastian Hütter
parent
c79dc53c6a
commit
bb47fa8783
|
|
@ -62,21 +62,21 @@ class MEAM {
|
|||
// nr,dr = pair function discretization parameters
|
||||
// nrar,rdrar = spline coeff array parameters
|
||||
|
||||
double Ec_meam[maxelt + 1][maxelt + 1], re_meam[maxelt + 1][maxelt + 1];
|
||||
double Omega_meam[maxelt + 1], Z_meam[maxelt + 1];
|
||||
double A_meam[maxelt + 1], alpha_meam[maxelt + 1][maxelt + 1],
|
||||
rho0_meam[maxelt + 1];
|
||||
double delta_meam[maxelt + 1][maxelt + 1];
|
||||
double beta0_meam[maxelt + 1], beta1_meam[maxelt + 1];
|
||||
double beta2_meam[maxelt + 1], beta3_meam[maxelt + 1];
|
||||
double t0_meam[maxelt + 1], t1_meam[maxelt + 1];
|
||||
double t2_meam[maxelt + 1], t3_meam[maxelt + 1];
|
||||
double rho_ref_meam[maxelt + 1];
|
||||
int ibar_meam[maxelt + 1], ielt_meam[maxelt + 1];
|
||||
lattice_t lattce_meam[maxelt + 1][maxelt + 1];
|
||||
int nn2_meam[maxelt + 1][maxelt + 1];
|
||||
int zbl_meam[maxelt + 1][maxelt + 1];
|
||||
int eltind[maxelt + 1][maxelt + 1];
|
||||
double Ec_meam[maxelt][maxelt], re_meam[maxelt][maxelt];
|
||||
double Omega_meam[maxelt], Z_meam[maxelt];
|
||||
double A_meam[maxelt], alpha_meam[maxelt][maxelt],
|
||||
rho0_meam[maxelt];
|
||||
double delta_meam[maxelt][maxelt];
|
||||
double beta0_meam[maxelt], beta1_meam[maxelt];
|
||||
double beta2_meam[maxelt], beta3_meam[maxelt];
|
||||
double t0_meam[maxelt], t1_meam[maxelt];
|
||||
double t2_meam[maxelt], t3_meam[maxelt];
|
||||
double rho_ref_meam[maxelt];
|
||||
int ibar_meam[maxelt], ielt_meam[maxelt];
|
||||
lattice_t lattce_meam[maxelt][maxelt];
|
||||
int nn2_meam[maxelt][maxelt];
|
||||
int zbl_meam[maxelt][maxelt];
|
||||
int eltind[maxelt][maxelt];
|
||||
int neltypes;
|
||||
|
||||
double **phir;
|
||||
|
|
@ -84,12 +84,12 @@ class MEAM {
|
|||
double **phirar, **phirar1, **phirar2, **phirar3, **phirar4, **phirar5,
|
||||
**phirar6;
|
||||
|
||||
double attrac_meam[maxelt + 1][maxelt + 1],
|
||||
repuls_meam[maxelt + 1][maxelt + 1];
|
||||
double attrac_meam[maxelt][maxelt],
|
||||
repuls_meam[maxelt][maxelt];
|
||||
|
||||
double Cmin_meam[maxelt + 1][maxelt + 1][maxelt + 1];
|
||||
double Cmax_meam[maxelt + 1][maxelt + 1][maxelt + 1];
|
||||
double rc_meam, delr_meam, ebound_meam[maxelt + 1][maxelt + 1];
|
||||
double Cmin_meam[maxelt][maxelt][maxelt];
|
||||
double Cmax_meam[maxelt][maxelt][maxelt];
|
||||
double rc_meam, delr_meam, ebound_meam[maxelt][maxelt];
|
||||
int augt1, ialloy, mix_ref_t, erose_form;
|
||||
int emb_lin_neg, bkgd_dyn;
|
||||
double gsmooth_factor;
|
||||
|
|
@ -165,15 +165,15 @@ public:
|
|||
|
||||
#define setall2d(arr, v) \
|
||||
{ \
|
||||
for (int __i = 1; __i <= maxelt; __i++) \
|
||||
for (int __j = 1; __j <= maxelt; __j++) \
|
||||
for (int __i = 0; __i < maxelt; __i++) \
|
||||
for (int __j = 0; __j < maxelt; __j++) \
|
||||
arr[__i][__j] = v; \
|
||||
}
|
||||
#define setall3d(arr, v) \
|
||||
{ \
|
||||
for (int __i = 1; __i <= maxelt; __i++) \
|
||||
for (int __j = 1; __j <= maxelt; __j++) \
|
||||
for (int __k = 1; __k <= maxelt; __k++) \
|
||||
for (int __i = 0; __i < maxelt; __i++) \
|
||||
for (int __j = 0; __j < maxelt; __j++) \
|
||||
for (int __k = 0; __k < maxelt; __k++) \
|
||||
arr[__i][__j][__k] = v; \
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -33,8 +33,8 @@ MEAM::meam_dens_final(int* nlocal, int* eflag_either, int* eflag_global,
|
|||
// Complete the calculation of density
|
||||
|
||||
for (i = 1; i <= *nlocal; i++) {
|
||||
elti = arr1v(fmap, arr1v(type, i));
|
||||
if (elti > 0) {
|
||||
elti = fmap[arr1v(type, i)];
|
||||
if (elti >= 0) {
|
||||
arr1v(rho1, i) = 0.0;
|
||||
arr1v(rho2, i) = -1.0 / 3.0 * arr1v(arho2b, i) * arr1v(arho2b, i);
|
||||
arr1v(rho3, i) = 0.0;
|
||||
|
|
|
|||
|
|
@ -135,9 +135,9 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,
|
|||
double rnorm, fc, dfc, drinv;
|
||||
|
||||
drinv = 1.0 / this->delr_meam;
|
||||
elti = arr1v(fmap, arr1v(type, i));
|
||||
elti = fmap[arr1v(type, i)];
|
||||
|
||||
if (elti > 0) {
|
||||
if (elti >= 0) {
|
||||
|
||||
xitmp = arr2v(x, 1, i);
|
||||
yitmp = arr2v(x, 2, i);
|
||||
|
|
@ -146,8 +146,8 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,
|
|||
for (jn = 1; jn <= numneigh; jn++) {
|
||||
j = arr1v(firstneigh, jn);
|
||||
|
||||
eltj = arr1v(fmap, arr1v(type, j));
|
||||
if (eltj > 0) {
|
||||
eltj = fmap[arr1v(type, j)];
|
||||
if (eltj >= 0) {
|
||||
|
||||
// First compute screening function itself, sij
|
||||
xjtmp = arr2v(x, 1, j);
|
||||
|
|
@ -180,8 +180,8 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,
|
|||
k = arr1v(firstneigh_full, kn);
|
||||
if (k == j)
|
||||
continue;
|
||||
eltk = arr1v(fmap, arr1v(type, k));
|
||||
if (eltk == 0)
|
||||
eltk = fmap[arr1v(type, k)];
|
||||
if (eltk < 0)
|
||||
continue;
|
||||
xktmp = arr2v(x, 1, k);
|
||||
yktmp = arr2v(x, 2, k);
|
||||
|
|
@ -252,7 +252,7 @@ MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x,
|
|||
double ro0i, ro0j;
|
||||
double rhoa0i, rhoa1i, rhoa2i, rhoa3i, A1i, A2i, A3i;
|
||||
|
||||
elti = arr1v(fmap, arr1v(type, i));
|
||||
elti = fmap[arr1v(type, i)];
|
||||
xtmp = arr2v(x, 1, i);
|
||||
ytmp = arr2v(x, 2, i);
|
||||
ztmp = arr2v(x, 3, i);
|
||||
|
|
@ -265,7 +265,7 @@ MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x,
|
|||
delij[3] = arr2v(x, 3, j) - ztmp;
|
||||
rij2 = delij[1] * delij[1] + delij[2] * delij[2] + delij[3] * delij[3];
|
||||
if (rij2 < this->cutforcesq) {
|
||||
eltj = arr1v(fmap, arr1v(type, j));
|
||||
eltj = fmap[arr1v(type, j)];
|
||||
rij = sqrt(rij2);
|
||||
ai = rij / this->re_meam[elti][elti] - 1.0;
|
||||
aj = rij / this->re_meam[eltj][eltj] - 1.0;
|
||||
|
|
@ -379,15 +379,15 @@ MEAM::screen(int i, int j, double** x, double rijsq, double* sij,
|
|||
double Cmax, Cmin, rbound;
|
||||
|
||||
*sij = 1.0;
|
||||
eltj = arr1v(fmap, arr1v(type, j));
|
||||
elti = arr1v(fmap, arr1v(type, j));
|
||||
eltj = fmap[arr1v(type, j)];
|
||||
elti = fmap[arr1v(type, j)];
|
||||
|
||||
// if rjksq > ebound*rijsq, atom k is definitely outside the ellipse
|
||||
rbound = this->ebound_meam[elti][eltj] * rijsq;
|
||||
|
||||
for (nk = 1; nk <= numneigh_full; nk++) {
|
||||
k = arr1v(firstneigh_full, nk);
|
||||
eltk = arr1v(fmap, arr1v(type, k));
|
||||
eltk = fmap[arr1v(type, k)];
|
||||
if (k == j)
|
||||
continue;
|
||||
delxjk = arr2v(x, 1, k) - arr2v(x, 1, j);
|
||||
|
|
@ -451,9 +451,9 @@ MEAM::dsij(int i, int j, int k, int jn, int numneigh, double rij2,
|
|||
double Cmax, Cmin, dCikj1, dCikj2;
|
||||
|
||||
sij = arr1v(scrfcn, jn) * arr1v(fcpair, jn);
|
||||
elti = arr1v(fmap, arr1v(type, i));
|
||||
eltj = arr1v(fmap, arr1v(type, j));
|
||||
eltk = arr1v(fmap, arr1v(type, k));
|
||||
elti = fmap[arr1v(type, i)];
|
||||
eltj = fmap[arr1v(type, j)];
|
||||
eltk = fmap[arr1v(type, k)];
|
||||
Cmax = this->Cmax_meam[elti][eltj][eltk];
|
||||
Cmin = this->Cmin_meam[elti][eltj][eltk];
|
||||
|
||||
|
|
|
|||
|
|
@ -74,9 +74,9 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global,
|
|||
|
||||
// Compute forces atom i
|
||||
|
||||
elti = arr1v(fmap, arr1v(type, i));
|
||||
elti = fmap[arr1v(type, i)];
|
||||
|
||||
if (elti > 0) {
|
||||
if (elti >= 0) {
|
||||
xitmp = arr2v(x, 1, i);
|
||||
yitmp = arr2v(x, 2, i);
|
||||
zitmp = arr2v(x, 3, i);
|
||||
|
|
@ -84,9 +84,9 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global,
|
|||
// Treat each pair
|
||||
for (jn = 1; jn <= *numneigh; jn++) {
|
||||
j = arr1v(firstneigh, jn);
|
||||
eltj = arr1v(fmap, arr1v(type, j));
|
||||
eltj = fmap[arr1v(type, j)];
|
||||
|
||||
if (!iszero(arr1v(scrfcn, fnoffset + jn)) && eltj > 0) {
|
||||
if (!iszero(arr1v(scrfcn, fnoffset + jn)) && eltj >= 0) {
|
||||
|
||||
sij = arr1v(scrfcn, fnoffset + jn) * arr1v(fcpair, fnoffset + jn);
|
||||
delij[1] = arr2v(x, 1, j) - xitmp;
|
||||
|
|
@ -98,7 +98,7 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global,
|
|||
r = rij;
|
||||
|
||||
// Compute phi and phip
|
||||
ind = this->eltind[elti][eltj] - 1; //: TODO Remove -1 when reindexing eltind
|
||||
ind = this->eltind[elti][eltj];
|
||||
pp = rij * this->rdrar;
|
||||
kk = (int)pp;
|
||||
kk = std::min(kk, this->nrar - 2);
|
||||
|
|
@ -514,8 +514,8 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global,
|
|||
continue; //: cont jn loop
|
||||
for (kn = 1; kn <= *numneigh_full; kn++) {
|
||||
k = arr1v(firstneigh_full, kn);
|
||||
eltk = arr1v(fmap, arr1v(type, k));
|
||||
if (k != j && eltk > 0) {
|
||||
eltk = fmap[arr1v(type, k)];
|
||||
if (k != j && eltk >= 0) {
|
||||
dsij(i, j, k, jn, *numneigh, rij2, &dsij1, &dsij2, *ntype,
|
||||
type, fmap, x, &scrfcn[fnoffset], &fcpair[fnoffset]);
|
||||
if (!iszero(dsij1) || !iszero(dsij2)) {
|
||||
|
|
@ -579,6 +579,6 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global,
|
|||
// end of j loop
|
||||
}
|
||||
|
||||
// else if elti=0, this is not a meam atom
|
||||
// else if elti<0, this is not a meam atom
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -26,7 +26,7 @@ MEAM::meam_setup_done(double* cutmax)
|
|||
*cutmax = this->cutforce;
|
||||
|
||||
// Augment t1 term
|
||||
for (int i = 1; i <= maxelt; i++)
|
||||
for (int i = 0; i < maxelt; i++)
|
||||
this->t1_meam[i] =
|
||||
this->t1_meam[i] + this->augt1 * 3.0 / 5.0 * this->t3_meam[i];
|
||||
|
||||
|
|
@ -71,9 +71,9 @@ MEAM::meam_setup_done(double* cutmax)
|
|||
this->v3D[9] = 3;
|
||||
this->v3D[10] = 1;
|
||||
|
||||
nv2 = 1;
|
||||
for (m = 1; m <= this->neltypes; m++) {
|
||||
for (n = m; n <= this->neltypes; n++) {
|
||||
nv2 = 0;
|
||||
for (m = 0; m < this->neltypes; m++) {
|
||||
for (n = m; n < this->neltypes; n++) {
|
||||
this->eltind[m][n] = nv2;
|
||||
this->eltind[n][m] = nv2;
|
||||
nv2 = nv2 + 1;
|
||||
|
|
@ -99,8 +99,8 @@ MEAM::alloyparams(void)
|
|||
double eb;
|
||||
|
||||
// Loop over pairs
|
||||
for (i = 1; i <= this->neltypes; i++) {
|
||||
for (j = 1; i <= this->neltypes; i++) {
|
||||
for (i = 0; i < this->neltypes; i++) {
|
||||
for (j = 0; i < this->neltypes; i++) {
|
||||
// Treat off-diagonal pairs
|
||||
// If i>j, set all equal to i<j case (which has aready been set,
|
||||
// here or in the input file)
|
||||
|
|
@ -144,9 +144,9 @@ MEAM::alloyparams(void)
|
|||
|
||||
// Cmin[i][k][j] is symmetric in i-j, but not k. For all triplets
|
||||
// where i>j, set equal to the i<j element. Likewise for Cmax.
|
||||
for (i = 2; i <= this->neltypes; i++) {
|
||||
for (j = 1; j <= i - 1; j++) {
|
||||
for (k = 1; k <= this->neltypes; k++) {
|
||||
for (i = 1; i < this->neltypes; i++) {
|
||||
for (j = 0; j < i; j++) {
|
||||
for (k = 0; k < this->neltypes; k++) {
|
||||
this->Cmin_meam[i][j][k] = this->Cmin_meam[j][i][k];
|
||||
this->Cmax_meam[i][j][k] = this->Cmax_meam[j][i][k];
|
||||
}
|
||||
|
|
@ -157,9 +157,9 @@ MEAM::alloyparams(void)
|
|||
// atom k definitely lies outside the screening function ellipse (so
|
||||
// there is no need to calculate its effects). Here, compute it for all
|
||||
// triplets [i][j][k] so that ebound[i][j] is the maximized over k
|
||||
for (i = 2; i <= this->neltypes; i++) {
|
||||
for (j = 1; j <= this->neltypes; j++) {
|
||||
for (k = 1; k <= this->neltypes; k++) {
|
||||
for (i = 0; i < this->neltypes; i++) {
|
||||
for (j = 0; j < this->neltypes; j++) {
|
||||
for (k = 0; k < this->neltypes; k++) {
|
||||
eb = (this->Cmax_meam[i][j][k] * this->Cmax_meam[i][j][k]) /
|
||||
(4.0 * (this->Cmax_meam[i][j][k] - 1.0));
|
||||
this->ebound_meam[i][j] = std::max(this->ebound_meam[i][j], eb);
|
||||
|
|
@ -240,9 +240,9 @@ MEAM::compute_pair_meam(void)
|
|||
"pair:phirar6");
|
||||
|
||||
// loop over pairs of element types
|
||||
nv2 = 0;
|
||||
for (a = 1; a <= this->neltypes; a++) {
|
||||
for (b = a; b <= this->neltypes; b++) {
|
||||
nv2 = 0;
|
||||
for (a = 0; a < this->neltypes; a++) {
|
||||
for (b = a; b < this->neltypes; b++) {
|
||||
// loop over r values and compute
|
||||
for (j = 0; j < this->nr; j++) {
|
||||
r = j * this->dr;
|
||||
|
|
@ -593,7 +593,7 @@ MEAM::compute_reference_density(void)
|
|||
double rho0, rho0_2nn, arat, scrn;
|
||||
|
||||
// loop over element types
|
||||
for (a = 1; a <= this->neltypes; a++) {
|
||||
for (a = 0; a < this->neltypes; a++) {
|
||||
Z = (int)this->Z_meam[a];
|
||||
if (this->ibar_meam[a] <= 0)
|
||||
Gbar = 1.0;
|
||||
|
|
|
|||
|
|
@ -30,25 +30,25 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
|
|||
|
||||
this->neltypes = nelt;
|
||||
|
||||
for (i = 1; i <= nelt; i++) {
|
||||
this->lattce_meam[i][i] = arr1v(lat, i);
|
||||
for (i = 0; i < nelt; i++) {
|
||||
this->lattce_meam[i][i] = lat[i];
|
||||
|
||||
this->Z_meam[i] = arr1v(z, i);
|
||||
this->ielt_meam[i] = arr1v(ielement, i);
|
||||
this->alpha_meam[i][i] = arr1v(alpha, i);
|
||||
this->beta0_meam[i] = arr1v(b0, i);
|
||||
this->beta1_meam[i] = arr1v(b1, i);
|
||||
this->beta2_meam[i] = arr1v(b2, i);
|
||||
this->beta3_meam[i] = arr1v(b3, i);
|
||||
tmplat[i] = arr1v(alat, i);
|
||||
this->Ec_meam[i][i] = arr1v(esub, i);
|
||||
this->A_meam[i] = arr1v(asub, i);
|
||||
this->t0_meam[i] = arr1v(t0, i);
|
||||
this->t1_meam[i] = arr1v(t1, i);
|
||||
this->t2_meam[i] = arr1v(t2, i);
|
||||
this->t3_meam[i] = arr1v(t3, i);
|
||||
this->rho0_meam[i] = arr1v(rozero, i);
|
||||
this->ibar_meam[i] = arr1v(ibar, i);
|
||||
this->Z_meam[i] = z[i];
|
||||
this->ielt_meam[i] = ielement[i];
|
||||
this->alpha_meam[i][i] = alpha[i];
|
||||
this->beta0_meam[i] = b0[i];
|
||||
this->beta1_meam[i] = b1[i];
|
||||
this->beta2_meam[i] = b2[i];
|
||||
this->beta3_meam[i] = b3[i];
|
||||
tmplat[i] = alat[i];
|
||||
this->Ec_meam[i][i] = esub[i];
|
||||
this->A_meam[i] = asub[i];
|
||||
this->t0_meam[i] = t0[i];
|
||||
this->t1_meam[i] = t1[i];
|
||||
this->t2_meam[i] = t2[i];
|
||||
this->t3_meam[i] = t3[i];
|
||||
this->rho0_meam[i] = rozero[i];
|
||||
this->ibar_meam[i] = ibar[i];
|
||||
|
||||
if (this->lattce_meam[i][i] == FCC)
|
||||
this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr
|
|||
}
|
||||
|
||||
for (int i = 0; i < num; i++) {
|
||||
if ((idx[i] < 1) || (idx[i] > lim)) {
|
||||
if ((idx[i] < 0) || (idx[i] >= lim)) {
|
||||
*ierr = 3;
|
||||
return;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -82,7 +82,6 @@ PairMEAMC::~PairMEAMC()
|
|||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
delete [] map;
|
||||
delete [] fmap;
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -145,7 +144,7 @@ void PairMEAMC::compute(int eflag, int vflag)
|
|||
for (ii = 0; ii < inum_half; ii++) {
|
||||
i = ilist_half[ii];
|
||||
ifort = i+1;
|
||||
meam_inst->meam_dens_init(&ifort,&ntype,type,fmap,x,
|
||||
meam_inst->meam_dens_init(&ifort,&ntype,type,map,x,
|
||||
&numneigh_half[i],firstneigh_half[i],
|
||||
&numneigh_full[i],firstneigh_full[i],
|
||||
offset,
|
||||
|
|
@ -161,7 +160,7 @@ void PairMEAMC::compute(int eflag, int vflag)
|
|||
comm->reverse_comm_pair(this);
|
||||
|
||||
meam_inst->meam_dens_final(&nlocal,&eflag_either,&eflag_global,&eflag_atom,
|
||||
&eng_vdwl,eatom,&ntype,type,fmap,
|
||||
&eng_vdwl,eatom,&ntype,type,map,
|
||||
&errorflag);
|
||||
if (errorflag) {
|
||||
char str[128];
|
||||
|
|
@ -184,7 +183,7 @@ void PairMEAMC::compute(int eflag, int vflag)
|
|||
i = ilist_half[ii];
|
||||
ifort = i+1;
|
||||
meam_inst->meam_force(&ifort,&eflag_either,&eflag_global,&eflag_atom,
|
||||
&vflag_atom,&eng_vdwl,eatom,&ntype,type,fmap,x,
|
||||
&vflag_atom,&eng_vdwl,eatom,&ntype,type,map,x,
|
||||
&numneigh_half[i],firstneigh_half[i],
|
||||
&numneigh_full[i],firstneigh_full[i],
|
||||
offset,
|
||||
|
|
@ -216,7 +215,6 @@ void PairMEAMC::allocate()
|
|||
memory->create(cutsq,n+1,n+1,"pair:cutsq");
|
||||
|
||||
map = new int[n+1];
|
||||
fmap = new int[n];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
@ -323,12 +321,6 @@ void PairMEAMC::init_style()
|
|||
neighbor->requests[irequest_full]->full = 1;
|
||||
int irequest_half = neighbor->request(this,instance_me);
|
||||
neighbor->requests[irequest_half]->id = 2;
|
||||
|
||||
// setup Fortran-style mapping array needed by MEAM package
|
||||
// fmap is indexed from 1:ntypes by Fortran and stores a Fortran index
|
||||
// if type I is not a MEAM atom, fmap stores a 0
|
||||
|
||||
for (int i = 1; i <= atom->ntypes; i++) fmap[i-1] = map[i] + 1;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
@ -597,7 +589,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
|
|||
error->all(FLERR,str);
|
||||
}
|
||||
nindex = nparams - 2;
|
||||
for (i = 0; i < nindex; i++) index[i] = atoi(params[i+1]);
|
||||
for (i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;
|
||||
|
||||
// map lattce_meam value to an integer
|
||||
|
||||
|
|
|
|||
|
|
@ -49,8 +49,7 @@ class PairMEAMC : public Pair {
|
|||
char **elements; // names of unique elements
|
||||
double *mass; // mass of each element
|
||||
|
||||
int *map; // mapping from atom types to elements
|
||||
int *fmap; // Fortran version of map array for MEAM lib
|
||||
int *map; // mapping from atom types (1-indexed) to elements (1-indexed)
|
||||
|
||||
void allocate();
|
||||
void read_files(char *, char *);
|
||||
|
|
|
|||
Loading…
Reference in New Issue